2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-{[1-(propan-2-yl)-1H-pyrazol-4-yl]formamido}acetic acid

• ChemBase编号: 348444
• 分子式: C14H19N5O3
• 平均质量: 305.33236
• 单一同位素质量: 305.14878949
• SMILES: c1(C(NC(=O)c2cn(nc2)C(C)C)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: CC(n1ncc(c1)C(=O)NC(c1c(C)n[nH]c1C)C(=O)O)C
• InChI: InChI=1S/C14H19N5O3/c1-7(2)19-6-10(5-15-19)13(20)16-12(14(21)22)11-8(3)17-18-9(11)4/h5-7,12H,1-4H3,(H,16,20)(H,17,18)(H,21,22)
• InChIKey: WWCHEZIBVFBFDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-{[1-(propan-2-yl)-1H-pyrazol-4-yl]formamido}acetic acid
• IUPAC传统名: (3,5-dimethyl-1H-pyrazol-4-yl)[(1-isopropylpyrazol-4-yl)formamido]acetic acid
• 别名: (3,5-dimethyl-1H-pyrazol-4-yl){[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 3.6101131
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8754356
• LogD (pH = 7.4): -3.1251295
• Log P: -0.32890612
• 摩尔折射率: 91.975 cm^3
• 极化性: 29.648384 Å^3
• 极化表面积: 112.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.88
• LOG S: -2.18
• 极化表面积: 112.9 Å^2
• 可自由旋转的化学键: 5